methyl 4-{[2-(furan-2-ylmethoxy)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 692926
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Nc1c(OCc2occc2)cccc1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1ccccc1OCc1ccco1
• InChI: InChI=1S/C18H21N3O5/c1-24-18(23)21-10-8-20(9-11-21)17(22)19-15-6-2-3-7-16(15)26-13-14-5-4-12-25-14/h2-7,12H,8-11,13H2,1H3,(H,19,22)
• InChIKey: XBATYZBZCIPYJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(furan-2-ylmethoxy)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{[2-(furan-2-ylmethoxy)phenyl]carbamoyl}piperazine-1-carboxylate
• 别名: methyl 4-({[2-(2-furylmethoxy)phenyl]amino}carbonyl)piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.85546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6451161
• LogD (pH = 7.4): 1.6451019
• Log P: 1.6451163
• 摩尔折射率: 94.8027 cm^3
• 极化性: 35.775696 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.69
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5